(7-butoxy-4-hydroxy-2-oxochromen-3-yl) acetate

C15H16O6 — CID 54703290

IUPAC(7-butoxy-4-hydroxy-2-oxochromen-3-yl) acetate
SMILESCCCCOc1ccc2c(O)c(OC(C)=O)c(=O)oc2c1
InChIInChI=1S/C15H16O6/c1-3-4-7-19-10-5-6-11-12(8-10)21-15(18)14(13(11)17)20-9(2)16/h5-6,8,17H,3-4,7H2,1-2H3
InChIKeyFSLQWQHIQQGLCG-UHFFFAOYSA-N
MW292.29 g/mol
LogP2.60
Rot. Bonds5

About (7-butoxy-4-hydroxy-2-oxochromen-3-yl) acetate

(7-butoxy-4-hydroxy-2-oxochromen-3-yl) acetate (PubChem CID 54703290) has the molecular formula C15H16O6 and a molecular weight of 292.29 g/mol. Its IUPAC name is (7-butoxy-4-hydroxy-2-oxochromen-3-yl) acetate.

Molecular Properties

Compound Name(7-butoxy-4-hydroxy-2-oxochromen-3-yl) acetate
PubChem CID54703290
Molecular FormulaC15H16O6
Molecular Weight292.29 g/mol
Exact Mass292.09
IUPAC Name(7-butoxy-4-hydroxy-2-oxochromen-3-yl) acetate
SMILESCCCCOc1ccc2c(O)c(OC(C)=O)c(=O)oc2c1
InChIInChI=1S/C15H16O6/c1-3-4-7-19-10-5-6-11-12(8-10)21-15(18)14(13(11)17)20-9(2)16/h5-6,8,17H,3-4,7H2,1-2H3
InChIKeyFSLQWQHIQQGLCG-UHFFFAOYSA-N
XLogP2.60
TPSA85.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

(6-decoxy-4-hydroxy-2-oxochromen-3-yl) acetate
CID 54690561
3-(4-hydroxy-3-octoxy-2-oxochromen-7-yl)oxypropyl acetate
CID 54694186
3-(3-butoxy-4-hydroxy-2-oxochromen-7-yl)oxypropanoic acid
CID 54696897
(4,7-dihydroxy-2-oxochromen-3-yl) acetate
CID 54735281
3-hexoxy-4-hydroxy-7-methoxychromen-2-one
CID 54694152
[7-decoxy-3-[(E)-hex-3-enoxy]-2-oxochromen-4-yl] acetate
CID 19928989
[4-decoxy-7-[(E)-hex-3-enoxy]-2-oxochromen-3-yl] acetate
CID 19930003
(3-acetyloxy-7-hex-3-enoxy-2-oxochromen-4-yl) acetate
CID 54030802
7-decoxy-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hydroxychromen-2-one
CID 54690482
[3,7-bis(hex-3-enoxy)-2-oxochromen-4-yl] acetate
CID 54140850
4-hydroxy-7-(2-hydroxyethoxy)-3-octan-3-yloxychromen-2-one
CID 54696756
7-ethoxy-3-hex-1-enoxy-4-hydroxychromen-2-one
CID 54730071

Frequently Asked Questions

What is the IUPAC name of (7-butoxy-4-hydroxy-2-oxochromen-3-yl) acetate?
The IUPAC name of (7-butoxy-4-hydroxy-2-oxochromen-3-yl) acetate (CID 54703290) is (7-butoxy-4-hydroxy-2-oxochromen-3-yl) acetate.
What is the SMILES notation for (7-butoxy-4-hydroxy-2-oxochromen-3-yl) acetate?
The canonical SMILES for (7-butoxy-4-hydroxy-2-oxochromen-3-yl) acetate is CCCCOc1ccc2c(O)c(OC(C)=O)c(=O)oc2c1.
What is the InChIKey of (7-butoxy-4-hydroxy-2-oxochromen-3-yl) acetate?
The InChIKey is FSLQWQHIQQGLCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O6/c1-3-4-7-19-10-5-6-11-12(8-10)21-15(18)14(13(11)17)20-9(2)16/h5-6,8,17H,3-4,7H2,1-2H3.
What are the key properties of (7-butoxy-4-hydroxy-2-oxochromen-3-yl) acetate?
(7-butoxy-4-hydroxy-2-oxochromen-3-yl) acetate has a molecular weight of 292.29 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7-butoxy-4-hydroxy-2-oxochromen-3-yl) acetate is sourced from PubChem (CID 54703290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).